(Color online) Structure plot of (a) side-view and cross-sectional view of a unit segment of PDMS, (b) a supercell of perfect and disordered single-chain PDMS, and (c) an example NEMD setup and temperature profile with source temperature set to 325 K and sink temperature set to 285 K. (O–red, Si–yellow, C–blue, H–white).
(Color online) (a) Thermal conductivity of single chain PDMS as a function of the chain length from NEMD, (b) inverse thermal conductivity of single chain PDMS plotted against the inverse chain length, showing a linear dependence. Extrapolation of the line leads to the thermal conductivity of an infinitely long chain (dashed line). (c) Thermal conductivity of single chain PDMS as a function of the supercell length from EMD.
(Color online) Single chain thermal conductivity for original PDMS, “stiff” PDMS and disordered “stiff” PDMS.
(Color online) Probability distribution of Si-O-Si-O dihedral angles sampled from MD simulations.
(Color online) Crystalline PDMS: (a) cross-sectional view of an optimized 8-chain supercell; (b) a schematic plot of the initial configuration of the simulation box and chains; (c) side-view of the optimized supercell (8 chains are painted with different colors).
(Color online) Vibration power spectrum of single-chain, double-chain and crystalline PDMS (note that only spectra up to 120 cm−1 is shown).
(Color online) Bulk amorphous PDMS and an example temperature profile.
(a) System size dependence and (b) temperature dependence of thermal conductivity of amorphous bulk PDMS at a constant density.
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